Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the sa...

وصف كامل

التفاصيل البيبلوغرافية
المؤلفون الرئيسيون:	Suleimanov, Y, Collepardo-Guevara, R, Manolopoulos, D
التنسيق:	Journal article
اللغة:	English
منشور في:	2011

مواد مشابهة

Bimolecular reaction rates from ring polymer molecular dynamics.
حسب: Collepardo-Guevara, R, وآخرون
منشور في: (2009)

Bimolecular reaction rates from ring polymer molecular dynamics (vol 130, 174713, 2009)
حسب: Collepardo-Guevara, R, وآخرون
منشور في: (2009)

Erratum: Bimolecular reaction rates from ring polymer molecular dynamics (Journal of Chemical Physics (2009) 130 (174713))
حسب: Collepardo-Guevara, R, وآخرون
منشور في: (2009)

Erratum: "Bimolecular reaction rates from ring polymer molecular dynamics" [J. Chem. Phys. 130, 174713 (2009)].
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منشور في: (2010)

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
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منشور في: (2014)

Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
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Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O
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